Molecule

ID:33703

General Information
Structure
Molecular Formula
C₆H₇NO₂
Molecular Mass
125.12528
Exact Mass
125.04767847
Charge
0
InChI
InChI=1S/C6H7NO2/c1-4-6(3-8)5(2)9-7-4/h3H,1-2H3
InChIKey
TVAYXKLCEILMEA-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(C)noc1C
Isomeric Smiles
c1(c(onc1C)C)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.38121116
LogD (pH = 7.4)
0.38122487
Log P
0.38122505
Molar Refractivity
33.8252
Polarizability
11.800464
Polar Surface Area
43.1
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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